[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate

C32H32O9 — CID 139574361

IUPAC[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate
SMILESCC(C)[C@]12O[C@H]1C[C@]1(O)[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@@]31C)C(=O)O/C4=C(/OC(=O)c1ccco1)c1ccccc1)[C@@H]2O
InChIInChI=1S/C32H32O9/c1-16(2)31-22(40-31)15-30(36)29(3)12-11-18-23(19(29)14-21-32(30,41-21)28(31)35)25(39-26(18)33)24(17-8-5-4-6-9-17)38-27(34)20-10-7-13-37-20/h4-10,13,16,19,21-22,28,35-36H,11-12,14-15H2,1-3H3/b25-24+/t19-,21-,22-,28+,29-,30+,31-,32+/m0/s1
InChIKeyFMNDWABTTLKZBE-VGCOGJIASA-N
MW560.60 g/mol
LogP3.91
Rot. Bonds4

About [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate

[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate (PubChem CID 139574361) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate
PubChem CID139574361
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Name[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate
SMILESCC(C)[C@]12O[C@H]1C[C@]1(O)[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@@]31C)C(=O)O/C4=C(/OC(=O)c1ccco1)c1ccccc1)[C@@H]2O
InChIInChI=1S/C32H32O9/c1-16(2)31-22(40-31)15-30(36)29(3)12-11-18-23(19(29)14-21-32(30,41-21)28(31)35)25(39-26(18)33)24(17-8-5-4-6-9-17)38-27(34)20-10-7-13-37-20/h4-10,13,16,19,21-22,28,35-36H,11-12,14-15H2,1-3H3/b25-24+/t19-,21-,22-,28+,29-,30+,31-,32+/m0/s1
InChIKeyFMNDWABTTLKZBE-VGCOGJIASA-N
XLogP3.91
TPSA131.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate?
The IUPAC name of [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate (CID 139574361) is [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate.
What is the SMILES notation for [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate?
The canonical SMILES for [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate is CC(C)[C@]12O[C@H]1C[C@]1(O)[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@@]31C)C(=O)O/C4=C(/OC(=O)c1ccco1)c1ccccc1)[C@@H]2O.
What is the InChIKey of [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate?
The InChIKey is FMNDWABTTLKZBE-VGCOGJIASA-N. The full InChI is InChI=1S/C32H32O9/c1-16(2)31-22(40-31)15-30(36)29(3)12-11-18-23(19(29)14-21-32(30,41-21)28(31)35)25(39-26(18)33)24(17-8-5-4-6-9-17)38-27(34)20-10-7-13-37-20/h4-10,13,16,19,21-22,28,35-36H,11-12,14-15H2,1-3H3/b25-24+/t19-,21-,22-,28+,29-,30+,31-,32+/m0/s1.
What are the key properties of [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate?
[(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate has a molecular weight of 560.60 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,2R,4S,6R,7R,8S,10S,12R)-2,7-dihydroxy-1-methyl-16-oxo-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadec-13(17)-en-14-ylidene]-phenylmethyl] furan-2-carboxylate is sourced from PubChem (CID 139574361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).